Quantum Chemical Investigations of the Mechanism of Cationic Polymerization and Theoretical Prediction of Crystal Densities and Decomposition Pathways of Energetic Molecules.
Abstract
Ab-initio quantum chemical investigations of the mechanism of cationic polymerization; Development, implementation testing of theoretical procedures for prediction of crystal structures and densities; Ab-initio quantum chemical MODPOT/VRDDO/MERGE calculations on nitroexplosives, including polynitropolyhedranes; and Decomposition pathways of energetic compounds. Quantum chemical calculations on the large molecules have been carried out with our own programs which also incorporate several desirable options for abinitio calculations on large molecules. We have devoted attention to implementing new computational strategies for the large CI programs to handle large molecules effectively. We are also deriving and implementing a new approach to many-body theory based on multi-determinant reference states and an iterative procedure.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 25, 1982
- Accession Number
- ADA123728
Entities
People
- Joyce J. Kaufman
Organizations
- Johns Hopkins University